(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide

C25H26F7N3O3 — CID 10256965

IUPAC(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)CO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F7N3O3/c1-14-7-18(26)3-4-20(14)21-11-19(33-22(37)13-36)5-6-35(21)23(38)34(2)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h3-4,7-10,19,21,36H,5-6,11-13H2,1-2H3,(H,33,37)/t19-,21+/m0/s1
InChIKeyFYKJIXHTRSJFLT-PZJWPPBQSA-N
MW549.49 g/mol
LogP5.04
Rot. Bonds5

About (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide (PubChem CID 10256965) has the molecular formula C25H26F7N3O3 and a molecular weight of 549.49 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
PubChem CID10256965
Molecular FormulaC25H26F7N3O3
Molecular Weight549.49 g/mol
Exact Mass549.19
IUPAC Name(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)CO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H26F7N3O3/c1-14-7-18(26)3-4-20(14)21-11-19(33-22(37)13-36)5-6-35(21)23(38)34(2)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h3-4,7-10,19,21,36H,5-6,11-13H2,1-2H3,(H,33,37)/t19-,21+/m0/s1
InChIKeyFYKJIXHTRSJFLT-PZJWPPBQSA-N
XLogP5.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.49
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Vestipitant
CID 9832383
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 9872808
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 10152974
(2S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 24969353
acetic acid;(2S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44138691
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide
CID 44140365
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclopropylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002995
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-N-methylpiperidine-1-carboxamide
CID 51003053
(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51003055
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-4-(methylamino)piperidine-1-carboxamide
CID 53320128
[6-[3,5-bis(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-[(2S)-2-(4-fluoro-2-methylphenyl)piperazin-1-yl]methanone
CID 46224928
(2R,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(cyclobutylamino)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002996

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide (CID 10256965) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)CO)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
The InChIKey is FYKJIXHTRSJFLT-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H26F7N3O3/c1-14-7-18(26)3-4-20(14)21-11-19(33-22(37)13-36)5-6-35(21)23(38)34(2)12-15-8-16(24(27,28)29)10-17(9-15)25(30,31)32/h3-4,7-10,19,21,36H,5-6,11-13H2,1-2H3,(H,33,37)/t19-,21+/m0/s1.
What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide?
(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 549.49 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[(2-hydroxyacetyl)amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10256965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).